[2-(tert-butylsulfanylmethyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid

C21H23F3N2O5S2 — CID 118163596

About [2-(tert-butylsulfanylmethyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid

[2-(tert-butylsulfanylmethyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid (PubChem CID 118163596) has the molecular formula C21H23F3N2O5S2 and a molecular weight of 504.55 g/mol. Its IUPAC name is [2-(tert-butylsulfanylmethyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid.

Molecular Properties

• Compound Name: [2-(tert-butylsulfanylmethyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid
• PubChem CID: 118163596
• Molecular Formula: C21H23F3N2O5S2
• Molecular Weight: 504.55 g/mol
• Exact Mass: 504.10
• IUPAC Name: [2-(tert-butylsulfanylmethyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid
• SMILES: CC(C)(C)SCC1CN(S(=O)(=O)c2cccc(C(F)(F)F)c2)c2cc(NC(=O)O)ccc2O1
• InChI: InChI=1S/C21H23F3N2O5S2/c1-20(2,3)32-12-15-11-26(17-10-14(25-19(27)28)7-8-18(17)31-15)33(29,30)16-6-4-5-13(9-16)21(22,23)24/h4-10,15,25H,11-12H2,1-3H3,(H,27,28)
• InChIKey: SDTMKZKZQBWCGP-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 95.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.55
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [2-(tert-butylsulfanylmethyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid?

The IUPAC name of [2-(tert-butylsulfanylmethyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid (CID 118163596) is [2-(tert-butylsulfanylmethyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid.

What is the SMILES notation for [2-(tert-butylsulfanylmethyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid?

The canonical SMILES for [2-(tert-butylsulfanylmethyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid is CC(C)(C)SCC1CN(S(=O)(=O)c2cccc(C(F)(F)F)c2)c2cc(NC(=O)O)ccc2O1.

What is the InChIKey of [2-(tert-butylsulfanylmethyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid?

The InChIKey is SDTMKZKZQBWCGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N2O5S2/c1-20(2,3)32-12-15-11-26(17-10-14(25-19(27)28)7-8-18(17)31-15)33(29,30)16-6-4-5-13(9-16)21(22,23)24/h4-10,15,25H,11-12H2,1-3H3,(H,27,28).

What are the key properties of [2-(tert-butylsulfanylmethyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid?

[2-(tert-butylsulfanylmethyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid has a molecular weight of 504.55 g/mol, XLogP of 5.28, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(tert-butylsulfanylmethyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid is sourced from PubChem (CID 118163596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).